3-(2-methylpiperidin-1-yl)-N-[2-(morpholin-4-ylmethyl)phenyl]azetidine-1-carboxamide

• ChemBase编号: 473126
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)Nc2c(CN3CCOCC3)cccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c1-17-6-4-5-9-25(17)19-15-24(16-19)21(26)22-20-8-3-2-7-18(20)14-23-10-12-27-13-11-23/h2-3,7-8,17,19H,4-6,9-16H2,1H3,(H,22,26)
• InChIKey: GLOHPFWGLQVXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpiperidin-1-yl)-N-[2-(morpholin-4-ylmethyl)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-methylpiperidin-1-yl)-N-[2-(morpholin-4-ylmethyl)phenyl]azetidine-1-carboxamide
• 别名: 3-(2-methylpiperidin-1-yl)-N-[2-(morpholin-4-ylmethyl)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.942402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0318972
• LogD (pH = 7.4): 1.4853227
• Log P: 2.2214868
• 摩尔折射率: 109.2894 cm^3
• 极化性: 41.838013 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4